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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:14:19 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040667

Secondary Accession Numbers

HMDB40667

Metabolite Identification

Common Name

3-trans-p-Coumaroylrotundic acid

Description

3-trans-p-Coumaroylrotundic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on 3-trans-p-Coumaroylrotundic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241219382D          

 46 51  0  0  0  0            999 V2000
    0.8867   -2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -2.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3575   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4996   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0040667
     RDKit          3D
3-trans-p-Coumaroylrotundic acid
100105  0  0  0  0  0  0  0  0999 V2000
   -6.5263    3.6504   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 97  1  0
 45 98  1  0
 45 99  1  0
 46100  1  0
M  END


  Mrv0541 02241219382D          

 46 51  0  0  0  0            999 V2000
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    2.4996   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9295    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2145   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6430    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3580   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0729   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 23  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  2  0  0  0  0
 40 41  2  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040667

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(CO)C5CCC34C)C2C1(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O7/c1-24-15-20-39(33(43)44)22-21-36(4)27(32(39)38(24,6)45)12-13-29-34(2)18-17-30(35(3,23-40)28(34)16-19-37(29,36)5)46-31(42)14-9-25-7-10-26(41)11-8-25/h7-12,14,24,28-30,32,40-41,45H,13,15-23H2,1-6H3,(H,43,44)/b14-9+

> <INCHI_KEY>
WSWPNGAODCKAHB-NTEUORMPSA-N

> <FORMULA>
C39H54O7

> <MOLECULAR_WEIGHT>
634.8419

> <EXACT_MASS>
634.386954082

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
72.38758339925988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-9-(hydroxymethyl)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
6.34

> <JCHEM_LOGP>
6.794106154333333

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398617027448584

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643409745929357

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7861325514172126

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
178.62640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-9-(hydroxymethyl)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040667
     RDKit          3D
3-trans-p-Coumaroylrotundic acid
100105  0  0  0  0  0  0  0  0999 V2000
   -6.5263    3.6504   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2750    2.7080   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3829    1.7420    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0952    0.3129   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8978   -0.2637    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3612   -0.6220    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3022   -1.8002    2.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8738    0.3345    2.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325   -1.5132   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -1.9820    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850   -0.8827    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -0.6923   -1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    0.2315    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065    0.7314    1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    0.3070    2.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -0.2846    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.5563    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -1.2558    2.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363    0.8256    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    0.7000    1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -0.5298    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -0.1706    0.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973   -0.7411    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8504   -1.6317    1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1921   -0.3514    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.5801   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5375    1.0051   -1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7608    0.4753   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9360    0.9033   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8877    1.8857   -2.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0718    2.3265   -3.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615    2.4238   -2.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5029    1.9943   -2.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -1.1759   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -0.4225   -1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -2.5593   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222   -3.3676    0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -1.1574   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -2.4539   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341   -2.0872   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540   -1.3942    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443   -2.5068    1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    0.8397    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125    1.8894   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037    2.7814   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3008    1.5556   -1.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1315    3.2233   -2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0205    4.6210   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6020    3.8948   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0277    3.3089    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0848    0.1358   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9896   -0.2688    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8496    0.1840    3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1070   -2.3434    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7288   -1.4746   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915   -2.7599   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764   -2.3467    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188   -1.6859   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    0.0745   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167   -0.7580   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    1.5772    2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -0.4149    3.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    1.1625    2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    0.5298    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -2.2841    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979   -1.2885    3.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -0.7148    3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    1.3225    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979    1.4081    2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    0.7855    2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    1.6263    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -1.3201    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0778   -0.8428    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274    1.0241   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8354   -0.2835   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9023    0.4931   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4078    1.8699   -4.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6424    3.1877   -3.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    2.4153   -2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -0.6858   -2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425   -0.6919   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231    0.6524   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -3.0304   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725   -2.3414   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944   -4.3129    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -0.4545   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783   -3.2048    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198   -2.9049   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.3472   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -3.0195   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -2.9022    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184   -2.2099    2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -3.3692    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1644    1.3884    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790    2.2027   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    3.0366    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777    3.7229   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826    1.7144   -2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 21 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 34 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 13 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44  2  1  0
 43  5  1  0
 41 11  1  0
 41 16  1  0
 38 17  1  0
 33 27  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 25 75  1  0
 26 76  1  0
 28 77  1  0
 29 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 35 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 42 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  0
 45 97  1  0
 45 98  1  0
 45 99  1  0
 46100  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.655  -4.645   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.667  -3.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.323  -4.645   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.840  -4.378   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.999   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.999  -1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.667  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.667  -2.695   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.002  -3.465   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.999  -2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.334  -3.465   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.666  -2.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.666  -1.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.334   1.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.666   1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.000   1.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.335   1.925   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.335   3.465   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.809   4.912   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.000  -1.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.000  -0.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.335  -1.155   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.667  -0.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.667   1.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.002   1.925   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.002   3.465   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.667   4.235   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.667   5.775   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.818   3.198   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.002  -1.155   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.002   0.385   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.336   1.155   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.334  -1.155   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.334  -2.695   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.669  -3.465   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.000  -2.695   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.335  -3.465   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.335  -5.005   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.670  -5.775   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.670  -2.695   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.002  -3.465   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.002  -5.005   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -11.336  -5.775   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.436  -2.490   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9   11                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    5    7   11   15                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    2    8   10                                                  
CONECT   10    9   36                                                       
CONECT   11    2    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   23   46                                             
CONECT   15    6   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   29   31                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   14   18   22   24                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   19   25   27   33                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   20   28   30                                                  
CONECT   30   29                                                            
CONECT   31   20                                                            
CONECT   32   33                                                            
CONECT   33   26   32   34                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   10   35   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   44                                                       
CONECT   42   39   43                                                       
CONECT   43   42   44                                                       
CONECT   44   41   43   45                                                  
CONECT   45   44                                                            
CONECT   46   14                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

COMPND    HMDB0040667
HETATM    1  C1  UNL     1      -6.526   3.650  -1.202  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.275   2.708  -0.046  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.383   1.742   0.180  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.095   0.313  -0.183  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.898  -0.264   0.547  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.361  -0.622   1.912  1.00  0.00           C  
HETATM    7  O1  UNL     1      -6.302  -1.800   2.329  1.00  0.00           O  
HETATM    8  O2  UNL     1      -6.874   0.335   2.768  1.00  0.00           O  
HETATM    9  C7  UNL     1      -5.432  -1.513  -0.121  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.069  -1.982   0.188  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.985  -0.883   0.022  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.005  -0.692  -1.480  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.524   0.231   0.812  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.806   0.731   1.793  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.462   0.307   2.234  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.796  -0.285   1.021  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.649  -0.556   1.223  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.025  -1.256   2.475  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.336   0.826   1.287  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.830   0.700   1.443  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.437  -0.530   0.898  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.717  -0.171   0.352  1.00  0.00           O  
HETATM   23  C20 UNL     1       5.897  -0.741   0.736  1.00  0.00           C  
HETATM   24  O4  UNL     1       5.850  -1.632   1.622  1.00  0.00           O  
HETATM   25  C21 UNL     1       7.192  -0.351   0.154  1.00  0.00           C  
HETATM   26  C22 UNL     1       7.279   0.580  -0.778  1.00  0.00           C  
HETATM   27  C23 UNL     1       8.537   1.005  -1.390  1.00  0.00           C  
HETATM   28  C24 UNL     1       9.761   0.475  -1.058  1.00  0.00           C  
HETATM   29  C25 UNL     1      10.936   0.903  -1.663  1.00  0.00           C  
HETATM   30  C26 UNL     1      10.888   1.886  -2.625  1.00  0.00           C  
HETATM   31  O5  UNL     1      12.072   2.327  -3.244  1.00  0.00           O  
HETATM   32  C27 UNL     1       9.662   2.424  -2.965  1.00  0.00           C  
HETATM   33  C28 UNL     1       8.503   1.994  -2.360  1.00  0.00           C  
HETATM   34  C29 UNL     1       2.658  -1.176  -0.217  1.00  0.00           C  
HETATM   35  C30 UNL     1       3.085  -0.423  -1.495  1.00  0.00           C  
HETATM   36  C31 UNL     1       3.275  -2.559  -0.421  1.00  0.00           C  
HETATM   37  O6  UNL     1       3.222  -3.368   0.677  1.00  0.00           O  
HETATM   38  C32 UNL     1       1.198  -1.157  -0.051  1.00  0.00           C  
HETATM   39  C33 UNL     1       0.500  -2.454  -0.260  1.00  0.00           C  
HETATM   40  C34 UNL     1      -0.934  -2.087  -0.669  1.00  0.00           C  
HETATM   41  C35 UNL     1      -1.654  -1.394   0.495  1.00  0.00           C  
HETATM   42  C36 UNL     1      -1.844  -2.507   1.527  1.00  0.00           C  
HETATM   43  C37 UNL     1      -4.866   0.840   0.595  1.00  0.00           C  
HETATM   44  C38 UNL     1      -5.012   1.889  -0.415  1.00  0.00           C  
HETATM   45  C39 UNL     1      -3.804   2.781  -0.431  1.00  0.00           C  
HETATM   46  O7  UNL     1      -5.301   1.556  -1.717  1.00  0.00           O  
HETATM   47  H1  UNL     1      -6.131   3.223  -2.146  1.00  0.00           H  
HETATM   48  H2  UNL     1      -6.020   4.621  -0.961  1.00  0.00           H  
HETATM   49  H3  UNL     1      -7.602   3.895  -1.315  1.00  0.00           H  
HETATM   50  H4  UNL     1      -6.028   3.309   0.863  1.00  0.00           H  
HETATM   51  H5  UNL     1      -7.747   1.836   1.220  1.00  0.00           H  
HETATM   52  H6  UNL     1      -8.237   2.062  -0.459  1.00  0.00           H  
HETATM   53  H7  UNL     1      -7.085   0.136  -1.258  1.00  0.00           H  
HETATM   54  H8  UNL     1      -7.990  -0.269   0.194  1.00  0.00           H  
HETATM   55  H9  UNL     1      -7.850   0.184   3.054  1.00  0.00           H  
HETATM   56  H10 UNL     1      -6.107  -2.343   0.274  1.00  0.00           H  
HETATM   57  H11 UNL     1      -5.729  -1.475  -1.187  1.00  0.00           H  
HETATM   58  H12 UNL     1      -3.791  -2.760  -0.549  1.00  0.00           H  
HETATM   59  H13 UNL     1      -4.076  -2.347   1.246  1.00  0.00           H  
HETATM   60  H14 UNL     1      -2.619  -1.686  -1.882  1.00  0.00           H  
HETATM   61  H15 UNL     1      -2.350   0.075  -1.861  1.00  0.00           H  
HETATM   62  H16 UNL     1      -4.017  -0.758  -1.929  1.00  0.00           H  
HETATM   63  H17 UNL     1      -3.207   1.577   2.419  1.00  0.00           H  
HETATM   64  H18 UNL     1      -1.617  -0.415   3.053  1.00  0.00           H  
HETATM   65  H19 UNL     1      -0.937   1.163   2.651  1.00  0.00           H  
HETATM   66  H20 UNL     1      -0.855   0.530   0.234  1.00  0.00           H  
HETATM   67  H21 UNL     1       1.373  -2.284   2.380  1.00  0.00           H  
HETATM   68  H22 UNL     1       0.198  -1.288   3.245  1.00  0.00           H  
HETATM   69  H23 UNL     1       1.842  -0.715   3.046  1.00  0.00           H  
HETATM   70  H24 UNL     1       1.113   1.323   0.334  1.00  0.00           H  
HETATM   71  H25 UNL     1       0.998   1.408   2.169  1.00  0.00           H  
HETATM   72  H26 UNL     1       3.130   0.785   2.523  1.00  0.00           H  
HETATM   73  H27 UNL     1       3.271   1.626   0.968  1.00  0.00           H  
HETATM   74  H28 UNL     1       3.668  -1.320   1.643  1.00  0.00           H  
HETATM   75  H29 UNL     1       8.078  -0.843   0.503  1.00  0.00           H  
HETATM   76  H30 UNL     1       6.327   1.024  -1.071  1.00  0.00           H  
HETATM   77  H31 UNL     1       9.835  -0.284  -0.321  1.00  0.00           H  
HETATM   78  H32 UNL     1      11.902   0.493  -1.411  1.00  0.00           H  
HETATM   79  H33 UNL     1      12.408   1.870  -4.095  1.00  0.00           H  
HETATM   80  H34 UNL     1       9.642   3.188  -3.715  1.00  0.00           H  
HETATM   81  H35 UNL     1       7.543   2.415  -2.626  1.00  0.00           H  
HETATM   82  H36 UNL     1       2.407  -0.686  -2.336  1.00  0.00           H  
HETATM   83  H37 UNL     1       4.143  -0.692  -1.722  1.00  0.00           H  
HETATM   84  H38 UNL     1       3.023   0.652  -1.270  1.00  0.00           H  
HETATM   85  H39 UNL     1       2.943  -3.030  -1.361  1.00  0.00           H  
HETATM   86  H40 UNL     1       4.373  -2.341  -0.596  1.00  0.00           H  
HETATM   87  H41 UNL     1       3.094  -4.313   0.436  1.00  0.00           H  
HETATM   88  H42 UNL     1       0.791  -0.455  -0.849  1.00  0.00           H  
HETATM   89  H43 UNL     1       0.578  -3.205   0.499  1.00  0.00           H  
HETATM   90  H44 UNL     1       0.920  -2.905  -1.209  1.00  0.00           H  
HETATM   91  H45 UNL     1      -0.718  -1.347  -1.497  1.00  0.00           H  
HETATM   92  H46 UNL     1      -1.380  -3.019  -0.977  1.00  0.00           H  
HETATM   93  H47 UNL     1      -0.879  -2.902   1.867  1.00  0.00           H  
HETATM   94  H48 UNL     1      -2.418  -2.210   2.396  1.00  0.00           H  
HETATM   95  H49 UNL     1      -2.349  -3.369   1.045  1.00  0.00           H  
HETATM   96  H50 UNL     1      -5.164   1.388   1.557  1.00  0.00           H  
HETATM   97  H51 UNL     1      -2.979   2.203  -0.938  1.00  0.00           H  
HETATM   98  H52 UNL     1      -3.456   3.037   0.587  1.00  0.00           H  
HETATM   99  H53 UNL     1      -3.978   3.723  -0.998  1.00  0.00           H  
HETATM  100  H54 UNL     1      -4.583   1.714  -2.365  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   44   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6    9   43
CONECT    6    7    7    8
CONECT    8   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   13   41
CONECT   12   60   61   62
CONECT   13   14   14   43
CONECT   14   15   63
CONECT   15   16   64   65
CONECT   16   17   41   66
CONECT   17   18   19   38
CONECT   18   67   68   69
CONECT   19   20   70   71
CONECT   20   21   72   73
CONECT   21   22   34   74
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   26   75
CONECT   26   27   76
CONECT   27   28   28   33
CONECT   28   29   77
CONECT   29   30   30   78
CONECT   30   31   32
CONECT   31   79
CONECT   32   33   33   80
CONECT   33   81
CONECT   34   35   36   38
CONECT   35   82   83   84
CONECT   36   37   85   86
CONECT   37   87
CONECT   38   39   88
CONECT   39   40   89   90
CONECT   40   41   91   92
CONECT   41   42
CONECT   42   93   94   95
CONECT   43   44   96
CONECT   44   45   46
CONECT   45   97   98   99
CONECT   46  100
END

HMDB0040667
     RDKit          3D
3-trans-p-Coumaroylrotundic acid
100105  0  0  0  0  0  0  0  0999 V2000
   -6.5263    3.6504   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2750    2.7080   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3829    1.7420    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0952    0.3129   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8978   -0.2637    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3612   -0.6220    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3022   -1.8002    2.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8738    0.3345    2.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325   -1.5132   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -1.9820    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850   -0.8827    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -0.6923   -1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    0.2315    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065    0.7314    1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    0.3070    2.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -0.2846    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.5563    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -1.2558    2.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363    0.8256    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    0.7000    1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -0.5298    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -0.1706    0.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973   -0.7411    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8504   -1.6317    1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1921   -0.3514    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.5801   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5375    1.0051   -1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7608    0.4753   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9360    0.9033   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8877    1.8857   -2.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0718    2.3265   -3.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615    2.4238   -2.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5029    1.9943   -2.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -1.1759   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -0.4225   -1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -2.5593   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222   -3.3676    0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3731   -2.2841    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979   -1.2885    3.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -0.7148    3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    1.3225    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979    1.4081    2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    0.7855    2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    1.6263    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -1.3201    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0778   -0.8428    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274    1.0241   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8354   -0.2835   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9023    0.4931   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4069   -0.6858   -2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425   -0.6919   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9431   -3.0304   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725   -2.3414   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5826    1.7144   -2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-trans-p-Coumaroylrotundate	Generator
Ethanol, magnesium salt	HMDB
Ethanol, magnesium salt (2:1)	HMDB
Magnesium ethanolate	HMDB
Magnesium ethoxide	HMDB
Magnesium ethylate	HMDB
1-Hydroxy-9-(hydroxymethyl)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₉H₅₄O₇

Average Molecular Weight

634.8419

Monoisotopic Molecular Weight

634.386954082

IUPAC Name

1-hydroxy-9-(hydroxymethyl)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

1-hydroxy-9-(hydroxymethyl)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

144624-03-3

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(CO)C5CCC34C)C2C1(C)O)C(O)=O

InChI Identifier

InChI=1S/C39H54O7/c1-24-15-20-39(33(43)44)22-21-36(4)27(32(39)38(24,6)45)12-13-29-34(2)18-17-30(35(3,23-40)28(34)16-19-37(29,36)5)46-31(42)14-9-25-7-10-26(41)11-8-25/h7-12,14,24,28-30,32,40-41,45H,13,15-23H2,1-6H3,(H,43,44)/b14-9+

InChI Key

WSWPNGAODCKAHB-NTEUORMPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040667)
Cell membrane (HMDB: HMDB0040667)

Cellular substructure

Extracellular (HMDB: HMDB0040667)
Membrane (HMDB: HMDB0040667)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040667)

Source

Endogenous

Endogenous (HMDB: HMDB0040667)

Plant

Plant (HMDB: HMDB0040667)

Animal

Animal (HMDB: HMDB0040667)

Exogenous

Food

Food (HMDB: HMDB0040667)

Fruit

Tropical fruit

Loquat (FooDB: FOOD00076)

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040667)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040667)

Cellular process

Cell signaling (HMDB: HMDB0040667)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040667)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040667)

Nutrient

Nutrient (HMDB: HMDB0040667)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040667)

Emulsifier (HMDB: HMDB0040667)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00063 g/L	ALOGPS
logP	6.34	ALOGPS
logP	6.79	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	178.63 m³·mol⁻¹	ChemAxon
Polarizability	72.39 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	275.878	30932474
DeepCCS	[M+Na]+	250.423	30932474
AllCCS	[M+H]+	251.9	32859911
AllCCS	[M+H-H2O]+	251.0	32859911
AllCCS	[M+NH4]+	252.6	32859911
AllCCS	[M+Na]+	252.8	32859911
AllCCS	[M-H]-	227.1	32859911
AllCCS	[M+Na-2H]-	231.0	32859911
AllCCS	[M+HCOO]-	235.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-trans-p-Coumaroylrotundic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(CO)C5CCC34C)C2C1(C)O)C(O)=O	4476.3	Standard polar	33892256
3-trans-p-Coumaroylrotundic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(CO)C5CCC34C)C2C1(C)O)C(O)=O	4612.8	Standard non polar	33892256
3-trans-p-Coumaroylrotundic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(CO)C5CCC34C)C2C1(C)O)C(O)=O	5632.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-trans-p-Coumaroylrotundic acid,1TMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C(C)(CO)C5CCC43C)C2C1(C)O	5481.7	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,1TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1(C)O	5467.1	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,1TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(CO)C5CCC43C)C2C1(C)O[Si](C)(C)C	5398.2	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,1TMS,isomer #4	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(CO)C5CCC43C)C2C1(C)O	5302.0	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,2TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C(C)(CO)C5CCC43C)C2C1(C)O	5279.3	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,2TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1(C)O	5461.5	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,2TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C(C)(CO)C5CCC43C)C2C1(C)O[Si](C)(C)C	5362.2	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,2TMS,isomer #4	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1(C)O	5264.0	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,2TMS,isomer #5	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1(C)O[Si](C)(C)C	5346.3	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,2TMS,isomer #6	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(CO)C5CCC43C)C2C1(C)O[Si](C)(C)C	5191.2	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,3TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1(C)O	5223.9	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,3TMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C(C)(CO)C5CCC43C)C2C1(C)O[Si](C)(C)C	5166.6	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,3TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1(C)O[Si](C)(C)C	5295.2	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,3TMS,isomer #4	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1(C)O[Si](C)(C)C	5153.6	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,1TBDMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6)C(C)(CO)C5CCC43C)C2C1(C)O	5703.1	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,1TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1(C)O	5702.0	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,1TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(CO)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	5617.1	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,1TBDMS,isomer #4	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(CO)C5CCC43C)C2C1(C)O	5537.2	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,2TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6)C(C)(CO)C5CCC43C)C2C1(C)O	5712.2	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,2TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1(C)O	5901.0	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,2TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6)C(C)(CO)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	5800.7	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,2TBDMS,isomer #4	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1(C)O	5679.7	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,2TBDMS,isomer #5	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	5767.5	Semi standard non polar	33892256
3-trans-p-Coumaroylrotundic acid,2TBDMS,isomer #6	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(CO)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	5616.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-trans-p-Coumaroylrotundic acid GC-MS ("3-trans-p-Coumaroylrotundic acid,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans-p-Coumaroylrotundic acid 10V, Positive-QTOF	splash10-014j-0400469000-fc7d2087d458a7eddab0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans-p-Coumaroylrotundic acid 20V, Positive-QTOF	splash10-05tb-0800972000-142cd0110004c5d851df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans-p-Coumaroylrotundic acid 40V, Positive-QTOF	splash10-0avi-2500921000-d4fadb53805009e614d2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans-p-Coumaroylrotundic acid 10V, Negative-QTOF	splash10-00m0-0100329000-479b8b7785a17340285a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans-p-Coumaroylrotundic acid 20V, Negative-QTOF	splash10-06dr-0700794000-6109affefe4107e88ab7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans-p-Coumaroylrotundic acid 40V, Negative-QTOF	splash10-0a4m-0300900000-d21f7734434a61936480	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans-p-Coumaroylrotundic acid 10V, Positive-QTOF	splash10-000i-0100119000-ef36475b86695d8e5724	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans-p-Coumaroylrotundic acid 20V, Positive-QTOF	splash10-014i-0209122000-e3707a73fd11da1a1492	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans-p-Coumaroylrotundic acid 40V, Positive-QTOF	splash10-00m0-7917261000-a05fafc04e3821e38f3d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans-p-Coumaroylrotundic acid 10V, Negative-QTOF	splash10-001i-0200009000-0dc5cd3937a51ef5ee4a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans-p-Coumaroylrotundic acid 20V, Negative-QTOF	splash10-0159-0900003000-c7717b493ae05e105a45	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans-p-Coumaroylrotundic acid 40V, Negative-QTOF	splash10-014i-0900000000-fefa0055095e282c0791	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020462

KNApSAcK ID

C00055086

Chemspider ID

35014996

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752898

PDB ID

Not Available

ChEBI ID

168193

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3-trans-p-Coumaroylrotundic acid (HMDB0040667)

MOL for HMDB0040667 (3-trans-p-Coumaroylrotundic acid)

3D MOL for HMDB0040667 (3-trans-p-Coumaroylrotundic acid)

3D SDF for HMDB0040667 (3-trans-p-Coumaroylrotundic acid)

3D-SDF for HMDB0040667 (3-trans-p-Coumaroylrotundic acid)

PDB for HMDB0040667 (3-trans-p-Coumaroylrotundic acid)

3D PDB for HMDB0040667 (3-trans-p-Coumaroylrotundic acid)

SMILES for HMDB0040667 (3-trans-p-Coumaroylrotundic acid)

INCHI for HMDB0040667 (3-trans-p-Coumaroylrotundic acid)

Structure for HMDB0040667 (3-trans-p-Coumaroylrotundic acid)

3D Structure for HMDB0040667 (3-trans-p-Coumaroylrotundic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra